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| 高温下季戊四醇晶体的结构和振动性质的分子动力学模拟(英文) | |
| 引用本文： | 逯来玉,周晓林,姬广富,刘科,常景.高温下季戊四醇晶体的结构和振动性质的分子动力学模拟(英文)[J].原子与分子物理学报,2012,29(5):908-912. |
| 作者姓名： | 逯来玉 周晓林 姬广富 刘科 常景 |
| 作者单位： | 1. 四川师范大学物理与电子工程学院,成都610101;四川大学原子与分子物理研究所,成都610101 2. 四川师范大学物理与电子工程学院,成都,610101 3. 中国工程物理研究院流体物理研究所冲击波物理与爆轰物理国防科技重点实验室,绵阳,621900 |
| 基金项目： | 四川师范大学校级重点，四川师范大学校级青年项目，中物院流体物理研究所冲击波物理与爆轰物理国家重点实验室基金项目，国家重点基础研究发展计划 |
| 摘 要： | 通过分子动力学研究了季戊四醇晶体在温度高达500K范围内的结构和振动性质.考察了季戊四醇晶体的晶格参数和分子构型等随温度变化情况,相对晶格常数a来说,晶格常数c容易被压缩.发现C-C,C-H和C-O键随温度的变化较大,这意味着在分解过程中这些键可能较敏感,即最先断裂可能性较大.研究了季戊四醇晶体在不同温度下的振动,发现大部分频率随温度的升高而降低. |
| 关 键 词： | 分子动力学 高温 振动频率 季戊四醇 |
Structural and Vibrational Properties under High Temperature of Solid Pentaerythritol by Molecular Dynamics Simuations |
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| LU Lai-Yu , ZHOU Xiao-Lin , JI Guang-Fu , LIU Ke , CHANG Jing.Structural and Vibrational Properties under High Temperature of Solid Pentaerythritol by Molecular Dynamics Simuations[J].Journal of Atomic and Molecular Physics,2012,29(5):908-912. | |
| Authors: | LU Lai-Yu ZHOU Xiao-Lin JI Guang-Fu LIU Ke CHANG Jing |
| Institution: | 1 (1.College of Physics and Electronic Engineering,Sichuan Normal University,Chengdu 610101,China; 2.Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China; 3.National Key Laboratory for Shock Wave and Detonation Physics Research,Institute of Fluid Physics, Chinese Academy of Engineering Physics,Mianyang 621900,China) |
| Abstract: | The supercelll pentaerythritol (PE) up to 500K are studied by the molecular dynamics method (MD).The structural parameters and intramolecular geometry of the solid PE are presented and discussed at different temperature. It is suggested that lattice constant c is more variation than lattice constant a. It is observed that the C-C, C-H and C-O bonds are significantly stretched under expansion, which may be related to the sensitivity of explosive. The vibrational frequencies at ambient conditions slightly more than the experimental results, and the temperature-induced frequency shifts of these modes are discussed. |
| Keywords: | Molecular Dynamics High temperature Vibrational Frequencies Pentaerythritol |
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